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2,4-Dichloro-5-Methylpyrimidine
CAS: 1780-31-0 | C5H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1780-31-0
Molecular Formula:
C5H4Cl2N2
Molecular Mass:
163.01 g/mol
Names and Synonyms:
2,4-Dichloro-5-Methylpyrimidine
Pyrimidine, 2,4-dichloro-5-methyl-
2,4-Dichloro-5-methylpyrimidine
5-Methyl-2,4-dichloropyrimidine
NSC 37532
2,6-Dichloro-5-methylpyrimidine
Identifiers:
SMILES:
Cc1cnc(Cl)nc1Cl
InChI:
InChI=1S/C5H4Cl2N2/c1-3-2-8-5(7)9-4(3)6/h2H,1H3
Key Properties
Boiling Point
235 °C
CAS Common Chemistry
Melting Point
26 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.01 g/mol | CAS Common Chemistry |
| 163.007 g/mol | RDKit | |
| 161.975153488 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=C(C(Cl)=N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c1-3-2-8-5(7)9-4(3)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQXNTSXKIUZJJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.09182 | RDKit |
| Molar Refractivity | 36.78900000000001 | RDKit |
